CID 11678077

Chembl202658

Structural Information

Molecular Formula
C24H33N3O6S2
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CCCNCCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C24H33N3O6S2/c1-20-18-26(34(28,29)23-10-6-21(32-2)7-11-23)16-4-14-25-15-5-17-27(19-20)35(30,31)24-12-8-22(33-3)9-13-24/h6-13,25H,1,4-5,14-19H2,2-3H3
InChIKey
MBXMHGVCPBNRNB-UHFFFAOYSA-N
Compound name
1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

523.1811 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.18838 216.6
[M+Na]+ 546.17032 219.8
[M-H]- 522.17382 217.1
[M+NH4]+ 541.21492 214.9
[M+K]+ 562.14426 214.0
[M+H-H2O]+ 506.17836 210.7
[M+HCOO]- 568.17930 216.1
[M+CH3COO]- 582.19495 229.2
[M+Na-2H]- 544.15577 215.6
[M]+ 523.18055 212.2
[M]- 523.18165 212.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.